[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate

C28H35F3N2O7S2 — CID 67496130

About [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate (PubChem CID 67496130) has the molecular formula C28H35F3N2O7S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate
• PubChem CID: 67496130
• Molecular Formula: C28H35F3N2O7S2
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.18
• IUPAC Name: [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate
• SMILES: O=C(NC1CCCCC1)OCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C26H34N2O5S2.C2HF3O2/c29-24(26(31,22-8-4-16-34-22)23-9-5-17-35-23)33-21-18-28(12-10-19(21)11-13-28)14-15-32-25(30)27-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h4-5,8-9,16-17,19-21,31H,1-3,6-7,10-15,18H2;(H,6,7)/t19?,21-,28?;/m0./s1
• InChIKey: HIYCGICJAQWXRT-QGVPIXNJSA-N
• XLogP: 3.56
• TPSA: 124.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate (CID 67496130) is [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate is O=C(NC1CCCCC1)OCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate?

The InChIKey is HIYCGICJAQWXRT-QGVPIXNJSA-N. The full InChI is InChI=1S/C26H34N2O5S2.C2HF3O2/c29-24(26(31,22-8-4-16-34-22)23-9-5-17-35-23)33-21-18-28(12-10-19(21)11-13-28)14-15-32-25(30)27-20-6-2-1-3-7-20;3-2(4,5)1(6)7/h4-5,8-9,16-17,19-21,31H,1-3,6-7,10-15,18H2;(H,6,7)/t19?,21-,28?;/m0./s1.

What are the key properties of [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate has a molecular weight of 632.72 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(cyclohexylcarbamoyloxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67496130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).